Wang, Junshan

Zhou, Yanchun

English

Engineering Conferences International

Engineering Conferences InternationalECI Digital ArchivesUltra-High Temperature Ceramics: Materials ForExtreme Environmental Applications II ProceedingsSpring 5-14-2012First principles investigation on chemical bondingof transition metal borides and carbidesJunshan WangAerospace Research Institute of Material & Processing TechnologyYanchun ZhouAerospace Research Institute of Material & Processing TechnologyFollow this and additional works at: http://dc.engconfintl.org/uhtcPart of the Materials Science and Engineering CommonsThis Conference Proceeding is brought to you for free and open access by the Proceedings at ECI Digital Archives. It has been accepted for inclusion inUltra-High Temperature Ceramics: Materials For Extreme Environmental Applications II by an authorized administrator of ECI Digital Archives. Formore information, please contact franco@bepress.com.Recommended CitationJunshan Wang and Yanchun Zhou, "First principles investigation on chemical bonding of transition metal borides and carbides" in"Ultra-High Temperature Ceramics: Materials For Extreme Environmental Applications II", W. Fahrenholtz, Missouri Univ. of Science& Technology; W. Lee, Imperial College London; E.J. Wuchina, Naval Service Warfare Center; Y. Zhou, Aerospace Research InstituteEds, ECI Symposium Series, (2013). http://dc.engconfintl.org/uhtc/23First principles investigation on chemical bonding of transition metal borides and carbidesJunshan Wang and Yanchun ZhouAerospace Research Institute of Material & Processing TechnologyZrsp2 Zr CBBBExy=521 GPaEz  =390 GPaBZrZr234  Density of States (electrons/eV) dpsZrC total-15 -10 -5 0 5 1001 Density of States (electrons/eV) Energy (eV)23EF   Density of States (electrons/eV) dpsHfB2 total-15 -10 -5 0 5 1001EF Energy (eV) Density of States (electrons/eV)Ex (GPa) Ey (GPa) Ez (GPa) E (GPa) B (GPa) G (GPa) G/EZrC 410.52 410.52 410.52 407 221.59 161.89 0.72ZrB2 521.10 521.10 390.43 523 238.31 230.98 0.96HfB2 537.51 537.51 403.73 542 261.35 232.71 0.89NbB2 522.86 522.86 387.75 525 288.87 219.79 0.76TaB2 486.25 486.25 354.00 480 299.63 169.74 0.56Elastic properties of transition metal carbides and boridesHfB BBZrC

First principles investigation on chemical bonding of transition metal borides and carbides

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First principles investigation on chemical bonding of transition metal borides and carbides

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